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CHEMBRIDGE-ZINC04731653

 MMsINC code: MMs00781100
Type: Neutral
Formula: C15H19N3OS2
SMILES:   s1c(nnc1SC(CC)C)NC(=O)CCc1ccccc1
InChI:   InChI=1/C15H19N3OS2/c1-3-11(2)20-15-18-17-14(21-15)16-13(19)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,17,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.469 g/mol  logS: -5.7158  SlogP: 3.99997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285443  Sterimol/B1: 2.18172  Sterimol/B2: 2.72081  Sterimol/B3: 4.72713
  Sterimol/B4: 5.06085  Sterimol/L: 20.5822 
 
 Surface and Volume Properties
  Accessible surface: 594.068  Positive charged surface: 339.656  Negative charged surface: 254.411  Volume: 304
  Hydrophobic surface: 435.21  Hydrophilic surface: 158.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.